(2S,3R,4aR,4bS,7S,8aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4b,7-tetramethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-2,3-diol
PubChem CID: 162852875
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4aR,4bS,7S,8aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4b,7-tetramethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPLXPTUEQLEOGR-KMTFSWQUSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.311 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.557 |
| Compound Name | (2S,3R,4aR,4bS,7S,8aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4b,7-tetramethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0918256000000004 |
| Inchi | InChI=1S/C20H34O4/c1-18(2)13-6-5-12-10-19(3,16(23)11-21)7-8-20(12,4)14(13)9-15(22)17(18)24/h6,12,14-17,21-24H,5,7-11H2,1-4H3/t12-,14-,15+,16-,17+,19-,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@H](C1)CC=C3[C@@H]2C[C@H]([C@H](C3(C)C)O)O)C)[C@H](CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients